#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:23:13 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179893 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/89/7018983.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7018983
loop_
_publ_author_name
'Martínez Belmonte, Marta'
'Escudero-Adán, Eduardo C'
'Martin, Eddy'
'Kleij, Arjan W.'
_publ_section_title
;
 Isolation and characterization of unusual multinuclear Schiff base
 complexes: rearrangements reactions and octanuclear cluster formation.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5193
_journal_page_last               5200
_journal_paper_doi               10.1039/c2dt30201b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C149 H113 N17 O24 Zn10'
_chemical_formula_weight         3179.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.265(3)
_cell_angle_beta                 87.458(3)
_cell_angle_gamma                88.388(3)
_cell_formula_units_Z            1
_cell_length_a                   12.9382(11)
_cell_length_b                   13.9784(13)
_cell_length_c                   18.3443(16)
_cell_measurement_reflns_used    6882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.24
_cell_volume                     3290.6(5)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support whith MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49266
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.12
_diffrn_source                   'Micorfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  0.9636
_exptl_absorpt_correction_T_min  0.7063
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1618
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         13535
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0506P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                8609
_reflns_number_total             13535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30201b.txt
_cod_data_source_block           mo_ak936_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.37607(3) 0.32425(3) 0.22507(2) 0.01713(10) Uani 1 1 d . . .
Zn2 Zn 0.20067(3) 0.52876(3) 0.15236(2) 0.01583(10) Uani 1 1 d . . .
Zn3 Zn 0.40740(3) 0.45241(3) 0.05050(2) 0.01535(10) Uani 1 1 d . . .
Zn4 Zn 0.50877(3) 0.13354(3) 0.33069(2) 0.01558(10) Uani 1 1 d . . .
Zn5 Zn 0.32997(3) 0.07680(3) 0.19688(2) 0.02033(11) Uani 1 1 d . . .
N1 N 0.0650(2) 0.5306(2) 0.21767(15) 0.0183(7) Uani 1 1 d . . .
N2 N 0.1942(2) 0.6713(2) 0.17887(14) 0.0168(7) Uani 1 1 d . . .
N3 N 0.4321(2) 0.4533(2) 0.25966(15) 0.0219(8) Uani 1 1 d . . .
N4 N 0.6686(2) 0.15542(19) 0.32511(15) 0.0168(7) Uani 1 1 d . . .
N5 N 0.5711(2) 0.0163(2) 0.40124(14) 0.0165(7) Uani 1 1 d . . .
N6 N 0.4634(3) 0.0692(2) 0.13162(16) 0.0273(8) Uani 1 1 d . A .
O1 O 0.28620(18) 0.20981(16) 0.21124(13) 0.0205(6) Uani 1 1 d . A .
O2 O 0.23257(18) 0.39485(16) 0.20278(12) 0.0176(6) Uani 1 1 d . . .
O3 O 0.34416(18) 0.55581(16) 0.11031(12) 0.0162(6) Uani 1 1 d . . .
O4 O 0.53082(18) 0.54565(16) 0.05229(12) 0.0185(6) Uani 1 1 d . . .
O5 O 0.26410(18) 0.41626(17) 0.02084(13) 0.0215(6) Uani 1 1 d . . .
O6 O 0.13985(18) 0.51808(17) 0.05625(12) 0.0220(6) Uani 1 1 d . . .
O7 O 0.45058(18) 0.34221(16) 0.12010(12) 0.0174(6) Uani 1 1 d . . .
O8 O 0.50607(18) 0.23724(16) 0.24294(12) 0.0171(6) Uani 1 1 d . . .
O9 O 0.41759(18) 0.04054(16) 0.29224(12) 0.0182(6) Uani 1 1 d . A .
O10 O 0.25957(19) -0.04127(16) 0.23717(13) 0.0229(6) Uani 1 1 d . A .
O11 O 0.43120(19) 0.19422(17) 0.40896(12) 0.0223(6) Uani 1 1 d . . .
O12 O 0.3265(2) 0.29459(19) 0.34090(13) 0.0307(7) Uani 1 1 d . . .
C1 C 0.1865(3) 0.2319(3) 0.22658(19) 0.0214(9) Uani 1 1 d . . .
C2 C 0.1126(3) 0.1636(3) 0.2467(2) 0.0276(10) Uani 1 1 d . A .
H2 H 0.1314 0.0973 0.2482 0.033 Uiso 1 1 calc R . .
C3 C 0.0113(3) 0.1897(3) 0.2650(2) 0.0384(12) Uani 1 1 d . . .
H3 H -0.0385 0.1415 0.2784 0.046 Uiso 1 1 calc R A .
C4 C -0.0167(3) 0.2850(3) 0.2635(2) 0.0337(11) Uani 1 1 d . A .
H4 H -0.0855 0.3026 0.2778 0.040 Uiso 1 1 calc R . .
C5 C 0.0555(3) 0.3574(2) 0.2410(2) 0.0223(9) Uani 1 1 d . . .
C6 C 0.1579(3) 0.3326(2) 0.22196(18) 0.0175(9) Uani 1 1 d . A .
C7 C 0.0165(3) 0.4548(3) 0.24438(19) 0.0231(9) Uani 1 1 d . A .
H7 H -0.0495 0.4632 0.2679 0.028 Uiso 1 1 calc R . .
C8 C 0.0244(3) 0.6242(2) 0.22574(19) 0.0197(9) Uani 1 1 d . . .
C9 C -0.0733(3) 0.6444(3) 0.2517(2) 0.0269(10) Uani 1 1 d . . .
H9 H -0.1193 0.5932 0.2662 0.032 Uiso 1 1 calc R . .
C10 C -0.1076(3) 0.7412(3) 0.2574(2) 0.0236(9) Uani 1 1 d . . .
C11 C -0.2084(3) 0.7635(3) 0.2860(2) 0.0399(12) Uani 1 1 d . . .
H11 H -0.2553 0.7132 0.3012 0.048 Uiso 1 1 calc R . .
C12 C -0.2377(3) 0.8567(3) 0.2917(2) 0.0392(12) Uani 1 1 d . . .
H12 H -0.3045 0.8710 0.3118 0.047 Uiso 1 1 calc R . .
C13 C -0.1703(3) 0.9318(3) 0.2682(2) 0.0363(11) Uani 1 1 d . . .
H13 H -0.1923 0.9966 0.2719 0.044 Uiso 1 1 calc R . .
C14 C -0.0739(3) 0.9133(3) 0.2402(2) 0.0303(10) Uani 1 1 d . . .
H14 H -0.0293 0.9651 0.2242 0.036 Uiso 1 1 calc R . .
C15 C -0.0392(3) 0.8170(3) 0.23470(19) 0.0216(9) Uani 1 1 d . . .
C16 C 0.0620(3) 0.7944(2) 0.20790(19) 0.0218(9) Uani 1 1 d . . .
H16 H 0.1083 0.8450 0.1922 0.026 Uiso 1 1 calc R . .
C17 C 0.0939(3) 0.7000(2) 0.20437(18) 0.0178(9) Uani 1 1 d . . .
C18 C 0.2722(3) 0.7276(3) 0.18106(18) 0.0187(9) Uani 1 1 d . . .
H18 H 0.2593 0.7863 0.2016 0.022 Uiso 1 1 calc R . .
C19 C 0.3759(3) 0.7084(2) 0.15498(18) 0.0193(9) Uani 1 1 d . . .
C20 C 0.4506(3) 0.7782(3) 0.1646(2) 0.0289(10) Uani 1 1 d . . .
H20 H 0.4314 0.8319 0.1900 0.035 Uiso 1 1 calc R . .
C21 C 0.5496(3) 0.7682(3) 0.1375(2) 0.0318(11) Uani 1 1 d . . .
H21 H 0.5995 0.8140 0.1457 0.038 Uiso 1 1 calc R . .
C22 C 0.5792(3) 0.6909(3) 0.0974(2) 0.0275(10) Uani 1 1 d . . .
H22 H 0.6473 0.6868 0.0764 0.033 Uiso 1 1 calc R . .
C23 C 0.5090(3) 0.6217(2) 0.08890(18) 0.0179(9) Uani 1 1 d . . .
C24 C 0.4066(3) 0.6275(2) 0.11933(18) 0.0163(8) Uani 1 1 d . . .
C25 C 0.5254(3) 0.4889(3) 0.24079(19) 0.0257(10) Uani 1 1 d . . .
H25 H 0.5694 0.4568 0.2081 0.031 Uiso 1 1 calc R . .
C26 C 0.5613(3) 0.5708(3) 0.2668(2) 0.0383(12) Uani 1 1 d . . .
H26 H 0.6285 0.5936 0.2523 0.046 Uiso 1 1 calc R . .
C27 C 0.4988(4) 0.6181(3) 0.3134(2) 0.0423(13) Uani 1 1 d . . .
H27 H 0.5216 0.6742 0.3319 0.051 Uiso 1 1 calc R . .
C28 C 0.4017(4) 0.5827(3) 0.3331(2) 0.0413(13) Uani 1 1 d . . .
H28 H 0.3566 0.6146 0.3652 0.050 Uiso 1 1 calc R . .
C29 C 0.3705(3) 0.5008(3) 0.30577(19) 0.0308(11) Uani 1 1 d . . .
H29 H 0.3036 0.4770 0.3198 0.037 Uiso 1 1 calc R . .
C30 C 0.1829(3) 0.4654(3) 0.01097(19) 0.0199(9) Uani 1 1 d . . .
C31 C 0.1292(3) 0.4646(3) -0.0610(2) 0.0385(12) Uani 1 1 d . . .
H31A H 0.1643 0.4177 -0.0899 0.058 Uiso 1 1 calc R . .
H31B H 0.1318 0.5288 -0.0888 0.058 Uiso 1 1 calc R . .
H31C H 0.0569 0.4467 -0.0507 0.058 Uiso 1 1 calc R . .
C32 C 0.5509(3) 0.3131(2) 0.12470(18) 0.0179(9) Uani 1 1 d . . .
C33 C 0.6251(3) 0.3335(2) 0.06985(19) 0.0198(9) Uani 1 1 d . . .
H33 H 0.6053 0.3689 0.0250 0.024 Uiso 1 1 calc R . .
C34 C 0.7280(3) 0.3048(3) 0.07723(19) 0.0231(9) Uani 1 1 d . . .
H34 H 0.7771 0.3197 0.0378 0.028 Uiso 1 1 calc R . .
C35 C 0.7584(3) 0.2546(2) 0.14174(19) 0.0227(9) Uani 1 1 d . . .
H35 H 0.8289 0.2354 0.1473 0.027 Uiso 1 1 calc R . .
C36 C 0.6852(3) 0.2316(2) 0.19961(18) 0.0164(8) Uani 1 1 d . . .
C37 C 0.5802(3) 0.2579(2) 0.19112(18) 0.0182(9) Uani 1 1 d . . .
C38 C 0.7236(3) 0.1840(2) 0.26654(18) 0.0172(9) Uani 1 1 d . . .
H38 H 0.7962 0.1723 0.2681 0.021 Uiso 1 1 calc R . .
C39 C 0.7186(3) 0.1151(2) 0.38859(18) 0.0179(9) Uani 1 1 d . . .
C40 C 0.8081(3) 0.1481(3) 0.41236(19) 0.0213(9) Uani 1 1 d . . .
H40 H 0.8410 0.2014 0.3848 0.026 Uiso 1 1 calc R . .
C41 C 0.8521(3) 0.1045(3) 0.47690(19) 0.0217(9) Uani 1 1 d . . .
C42 C 0.9448(3) 0.1394(3) 0.5022(2) 0.0260(10) Uani 1 1 d . . .
H42 H 0.9781 0.1926 0.4748 0.031 Uiso 1 1 calc R . .
C43 C 0.9855(3) 0.0973(3) 0.5649(2) 0.0310(11) Uani 1 1 d . . .
H43 H 1.0471 0.1212 0.5818 0.037 Uiso 1 1 calc R . .
C44 C 0.9365(3) 0.0177(3) 0.6053(2) 0.0291(10) Uani 1 1 d . . .
H44 H 0.9662 -0.0117 0.6491 0.035 Uiso 1 1 calc R . .
C45 C 0.8484(3) -0.0176(3) 0.58318(19) 0.0265(10) Uani 1 1 d . . .
H45 H 0.8168 -0.0713 0.6113 0.032 Uiso 1 1 calc R . .
C46 C 0.8028(3) 0.0258(3) 0.51768(18) 0.0199(9) Uani 1 1 d . . .
C47 C 0.7088(3) -0.0054(2) 0.49391(18) 0.0195(9) Uani 1 1 d . . .
H47 H 0.6744 -0.0573 0.5221 0.023 Uiso 1 1 calc R . .
C48 C 0.6657(3) 0.0378(2) 0.43060(18) 0.0173(9) Uani 1 1 d . . .
C49 C 0.5263(3) -0.0650(2) 0.42005(18) 0.0200(9) Uani 1 1 d . . .
H49 H 0.5573 -0.1090 0.4566 0.024 Uiso 1 1 calc R . .
C50 C 0.4336(3) -0.0934(2) 0.38999(19) 0.0199(9) Uani 1 1 d . . .
C51 C 0.3891(3) -0.1790(2) 0.42577(19) 0.0206(9) Uani 1 1 d . . .
H51 H 0.4213 -0.2132 0.4669 0.025 Uiso 1 1 calc R . .
C52 C 0.3003(3) -0.2125(3) 0.4015(2) 0.0238(10) Uani 1 1 d . . .
H52 H 0.2684 -0.2674 0.4277 0.029 Uiso 1 1 calc R . .
C53 C 0.2563(3) -0.1663(3) 0.3385(2) 0.0232(9) Uani 1 1 d . A .
H53 H 0.1953 -0.1915 0.3218 0.028 Uiso 1 1 calc R . .
C54 C 0.2988(3) -0.0847(2) 0.29913(19) 0.0190(9) Uani 1 1 d . . .
C55 C 0.3858(3) -0.0438(2) 0.32768(18) 0.0168(8) Uani 1 1 d . A .
C56 C 0.3544(3) 0.2524(3) 0.39981(19) 0.0227(9) Uani 1 1 d . . .
C57 C 0.2892(4) 0.2707(3) 0.4682(2) 0.0426(13) Uani 1 1 d . . .
H57A H 0.2413 0.3252 0.4561 0.064 Uiso 1 1 calc R . .
H57B H 0.3346 0.2856 0.5065 0.064 Uiso 1 1 calc R . .
H57C H 0.2499 0.2131 0.4859 0.064 Uiso 1 1 calc R . .
C58 C 0.5468(3) 0.0199(3) 0.1576(2) 0.0331(11) Uani 1 1 d . . .
H58 H 0.5409 -0.0163 0.2047 0.040 Uiso 1 1 calc R A .
C59 C 0.6414(4) 0.0193(3) 0.1189(3) 0.0494(14) Uani 1 1 d . A .
H59 H 0.6988 -0.0174 0.1386 0.059 Uiso 1 1 calc R . .
C60 C 0.6499(4) 0.0722(4) 0.0521(3) 0.0644(16) Uani 1 1 d . . .
H60 H 0.7144 0.0742 0.0251 0.077 Uiso 1 1 calc R A .
C61 C 0.5676(4) 0.1220(4) 0.0239(2) 0.0574(16) Uani 1 1 d . A .
H61 H 0.5730 0.1579 -0.0234 0.069 Uiso 1 1 calc R . .
C62 C 0.4741(4) 0.1200(3) 0.0650(2) 0.0454(13) Uani 1 1 d . . .
H62 H 0.4162 0.1557 0.0453 0.054 Uiso 1 1 calc R A .
N7 N 0.2319(3) 0.0928(2) 0.0998(2) 0.0461(8) Uani 0.90 1 d PD A 1
C63 C 0.2138(4) 0.1796(3) 0.0600(2) 0.0543(8) Uani 0.90 1 d PDU A 1
H63 H 0.2429 0.2353 0.0752 0.065 Uiso 0.90 1 calc PR A 1
C64 C 0.1546(4) 0.1903(3) -0.0019(3) 0.0629(10) Uani 0.90 1 d PDU A 1
H64 H 0.1441 0.2519 -0.0289 0.075 Uiso 0.90 1 calc PR A 1
C65 C 0.1127(5) 0.1120(3) -0.0226(3) 0.0715(12) Uani 0.90 1 d PDU A 1
H65 H 0.0732 0.1176 -0.0653 0.086 Uiso 0.90 1 calc PR A 1
C66 C 0.1264(4) 0.0221(4) 0.0180(3) 0.0654(11) Uani 0.90 1 d PDU A 1
H66 H 0.0949 -0.0333 0.0043 0.079 Uiso 0.90 1 calc PR A 1
C67 C 0.1879(4) 0.0159(3) 0.0793(3) 0.0523(9) Uani 0.90 1 d PDU A 1
H67 H 0.1986 -0.0451 0.1071 0.063 Uiso 0.90 1 calc PR A 1
N7' N 0.2146(6) 0.1001(5) 0.0981(15) 0.0461(8) Uani 0.10 1 d PDU A 2
C63' C 0.1804(7) 0.1920(6) 0.0774(14) 0.0543(8) Uani 0.10 1 d PDU A 2
H63' H 0.2255 0.2436 0.0808 0.065 Uiso 0.10 1 calc PR A 2
C64' C 0.0820(8) 0.2128(6) 0.0516(16) 0.0574(14) Uani 0.10 1 d PDU A 2
H64' H 0.0602 0.2773 0.0363 0.069 Uiso 0.10 1 calc PR A 2
C65' C 0.0188(9) 0.1394(7) 0.0488(14) 0.0581(17) Uani 0.10 1 d PDU A 2
H65' H -0.0439 0.1499 0.0237 0.070 Uiso 0.10 1 calc PR A 2
C66' C 0.0442(7) 0.0477(7) 0.0824(14) 0.0572(14) Uani 0.10 1 d PDU A 2
H66' H -0.0043 -0.0026 0.0870 0.069 Uiso 0.10 1 calc PR A 2
C67' C 0.1437(9) 0.0321(7) 0.1093(15) 0.0523(9) Uani 0.10 1 d PDU A 2
H67' H 0.1610 -0.0282 0.1360 0.063 Uiso 0.10 1 calc PR A 2
N1S N 0.7752(2) 0.4679(2) 0.35869(17) 0.0403(10) Uani 1 1 d D . .
C1S C 0.7580(3) 0.5116(3) 0.4195(2) 0.0482(14) Uani 1 1 d D . .
H1S H 0.8032 0.5613 0.4277 0.058 Uiso 1 1 calc R . .
C2S C 0.6801(3) 0.4894(3) 0.4700(2) 0.0514(14) Uani 1 1 d D . .
H2S H 0.6719 0.5228 0.5122 0.062 Uiso 1 1 calc R . .
C3S C 0.6141(3) 0.4190(3) 0.4597(2) 0.0456(13) Uani 1 1 d D . .
H3S H 0.5590 0.4025 0.4945 0.055 Uiso 1 1 calc R . .
C4S C 0.6279(3) 0.3718(3) 0.3980(2) 0.0367(12) Uani 1 1 d D . .
H4S H 0.5827 0.3223 0.3892 0.044 Uiso 1 1 calc R . .
C5S C 0.7097(3) 0.3986(3) 0.3492(2) 0.0342(11) Uani 1 1 d D . .
H5S H 0.7198 0.3659 0.3068 0.041 Uiso 1 1 calc R . .
N1T N -0.0149(7) 0.4100(4) 0.5269(4) 0.0975(15) Uani 0.50 1 d PDU B -1
C1T C 0.0299(8) 0.4281(5) 0.4593(4) 0.0929(16) Uani 0.50 1 d PDU B -1
H1T H 0.0386 0.3762 0.4303 0.111 Uiso 0.50 1 calc PR B -1
C2T C 0.0635(8) 0.5159(5) 0.4300(4) 0.0920(16) Uani 0.50 1 d PDU B -1
H2T H 0.1000 0.5240 0.3838 0.110 Uiso 0.50 1 calc PR B -1
C3T C 0.0433(8) 0.5919(5) 0.4687(4) 0.0927(16) Uani 0.50 1 d PDU B -1
H3T H 0.0663 0.6542 0.4497 0.111 Uiso 0.50 1 calc PR B -1
C4T C -0.0106(9) 0.5786(5) 0.5359(5) 0.0931(16) Uani 0.50 1 d PDU B -1
H4T H -0.0310 0.6318 0.5614 0.112 Uiso 0.50 1 calc PR B -1
C5T C -0.0337(9) 0.4853(5) 0.5647(4) 0.0960(17) Uani 0.50 1 d PDU B -1
H5T H -0.0640 0.4743 0.6130 0.115 Uiso 0.50 1 calc PR B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O8 92.58(9) . .
O1 Zn1 O7 98.57(9) . .
O8 Zn1 O7 79.14(9) . .
O1 Zn1 O2 79.02(9) . .
O8 Zn1 O2 171.52(9) . .
O7 Zn1 O2 100.82(9) . .
O1 Zn1 N3 163.30(11) . .
O8 Zn1 N3 98.73(10) . .
O7 Zn1 N3 95.61(10) . .
O2 Zn1 N3 89.72(10) . .
O1 Zn1 O12 84.58(10) . .
O8 Zn1 O12 90.57(9) . .
O7 Zn1 O12 169.34(9) . .
O2 Zn1 O12 89.77(9) . .
N3 Zn1 O12 83.07(10) . .
O6 Zn2 O3 95.13(9) . .
O6 Zn2 O2 109.29(10) . .
O3 Zn2 O2 96.71(9) . .
O6 Zn2 N1 99.18(11) . .
O3 Zn2 N1 162.27(10) . .
O2 Zn2 N1 88.41(10) . .
O6 Zn2 N2 111.97(10) . .
O3 Zn2 N2 87.15(10) . .
O2 Zn2 N2 138.01(10) . .
N1 Zn2 N2 77.84(11) . .
O7 Zn3 O4 115.33(9) . 2_665
O7 Zn3 O3 107.73(9) . .
O4 Zn3 O3 133.99(9) 2_665 .
O7 Zn3 O5 104.01(9) . .
O4 Zn3 O5 93.29(9) 2_665 .
O3 Zn3 O5 91.39(9) . .
O7 Zn3 O4 101.80(9) . .
O4 Zn3 O4 78.23(10) 2_665 .
O3 Zn3 O4 77.90(9) . .
O5 Zn3 O4 154.02(9) . .
O11 Zn4 O9 108.65(10) . .
O11 Zn4 O8 103.45(9) . .
O9 Zn4 O8 97.72(9) . .
O11 Zn4 N4 114.94(11) . .
O9 Zn4 N4 134.49(10) . .
O8 Zn4 N4 84.66(10) . .
O11 Zn4 N5 95.87(10) . .
O9 Zn4 N5 88.16(10) . .
O8 Zn4 N5 156.70(10) . .
N4 Zn4 N5 75.35(11) . .
O10 Zn5 O1 126.50(10) . .
O10 Zn5 N6 120.15(11) . .
O1 Zn5 N6 113.35(11) . .
O10 Zn5 O9 81.16(9) . .
O1 Zn5 O9 99.88(9) . .
N6 Zn5 O9 89.84(11) . .
O10 Zn5 N7 91.09(11) . .
O1 Zn5 N7 86.80(11) . .
N6 Zn5 N7 91.83(14) . .
O9 Zn5 N7 171.82(10) . .
O10 Zn5 N7' 90.7(2) . .
O1 Zn5 N7' 83.5(3) . .
N6 Zn5 N7' 95.9(5) . .
O9 Zn5 N7' 171.6(3) . .
N7 Zn5 N7' 4.5(5) . .
C7 N1 C8 121.5(3) . .
C7 N1 Zn2 124.0(2) . .
C8 N1 Zn2 114.3(2) . .
C18 N2 C17 120.1(3) . .
C18 N2 Zn2 126.6(2) . .
C17 N2 Zn2 112.9(2) . .
C25 N3 C29 117.4(3) . .
C25 N3 Zn1 124.4(2) . .
C29 N3 Zn1 118.1(3) . .
C38 N4 C39 119.2(3) . .
C38 N4 Zn4 125.9(2) . .
C39 N4 Zn4 113.4(2) . .
C49 N5 C48 121.9(3) . .
C49 N5 Zn4 125.0(2) . .
C48 N5 Zn4 113.0(2) . .
C58 N6 C62 117.2(4) . .
C58 N6 Zn5 120.4(2) . .
C62 N6 Zn5 122.1(3) . .
C1 O1 Zn5 120.8(2) . .
C1 O1 Zn1 109.5(2) . .
Zn5 O1 Zn1 128.74(12) . .
C6 O2 Zn2 121.2(2) . .
C6 O2 Zn1 108.30(19) . .
Zn2 O2 Zn1 130.30(11) . .
C24 O3 Zn2 129.8(2) . .
C24 O3 Zn3 115.3(2) . .
Zn2 O3 Zn3 114.69(11) . .
C23 O4 Zn3 127.1(2) . 2_665
C23 O4 Zn3 114.2(2) . .
Zn3 O4 Zn3 101.77(10) 2_665 .
C30 O5 Zn3 131.3(2) . .
C30 O6 Zn2 121.0(2) . .
C32 O7 Zn3 121.7(2) . .
C32 O7 Zn1 109.95(19) . .
Zn3 O7 Zn1 118.11(11) . .
C37 O8 Zn4 128.0(2) . .
C37 O8 Zn1 111.77(19) . .
Zn4 O8 Zn1 120.22(11) . .
C55 O9 Zn4 126.5(2) . .
C55 O9 Zn5 109.6(2) . .
Zn4 O9 Zn5 122.70(10) . .
C54 O10 Zn5 114.1(2) . .
C56 O11 Zn4 125.7(2) . .
C56 O12 Zn1 141.9(3) . .
O1 C1 C2 123.3(3) . .
O1 C1 C6 117.0(3) . .
C2 C1 C6 119.6(3) . .
C1 C2 C3 121.4(3) . .
C4 C3 C2 119.9(4) . .
C3 C4 C5 120.6(4) . .
C6 C5 C4 120.3(3) . .
C6 C5 C7 124.8(3) . .
C4 C5 C7 114.8(3) . .
O2 C6 C5 125.0(3) . .
O2 C6 C1 116.9(3) . .
C5 C6 C1 118.0(3) . .
N1 C7 C5 124.3(3) . .
C9 C8 N1 125.2(3) . .
C9 C8 C17 120.0(3) . .
N1 C8 C17 114.9(3) . .
C8 C9 C10 121.1(3) . .
C15 C10 C11 119.2(3) . .
C15 C10 C9 119.0(3) . .
C11 C10 C9 121.9(4) . .
C12 C11 C10 120.1(4) . .
C11 C12 C13 120.7(4) . .
C14 C13 C12 120.8(4) . .
C13 C14 C15 120.5(4) . .
C10 C15 C16 119.0(3) . .
C10 C15 C14 118.7(3) . .
C16 C15 C14 122.2(3) . .
C17 C16 C15 120.8(3) . .
C16 C17 C8 120.0(3) . .
C16 C17 N2 124.3(3) . .
C8 C17 N2 115.6(3) . .
N2 C18 C19 125.4(3) . .
C24 C19 C20 119.1(3) . .
C24 C19 C18 124.3(3) . .
C20 C19 C18 116.5(3) . .
C21 C20 C19 120.2(4) . .
C20 C21 C22 121.0(4) . .
C23 C22 C21 119.7(4) . .
O4 C23 C22 123.6(3) . .
O4 C23 C24 115.7(3) . .
C22 C23 C24 120.7(3) . .
O3 C24 C19 124.0(3) . .
O3 C24 C23 116.9(3) . .
C19 C24 C23 119.0(3) . .
N3 C25 C26 123.0(4) . .
C27 C26 C25 119.2(4) . .
C26 C27 C28 118.7(4) . .
C29 C28 C27 119.6(4) . .
N3 C29 C28 122.2(4) . .
O5 C30 O6 125.6(3) . .
O5 C30 C31 118.6(3) . .
O6 C30 C31 115.8(3) . .
O7 C32 C33 124.1(3) . .
O7 C32 C37 117.2(3) . .
C33 C32 C37 118.6(3) . .
C32 C33 C34 122.6(3) . .
C35 C34 C33 119.7(3) . .
C34 C35 C36 119.9(3) . .
C35 C36 C37 120.3(3) . .
C35 C36 C38 116.7(3) . .
C37 C36 C38 122.9(3) . .
O8 C37 C36 123.8(3) . .
O8 C37 C32 117.4(3) . .
C36 C37 C32 118.7(3) . .
N4 C38 C36 125.9(3) . .
C40 C39 N4 124.6(3) . .
C40 C39 C48 120.5(3) . .
N4 C39 C48 114.8(3) . .
C39 C40 C41 120.9(3) . .
C40 C41 C46 119.3(3) . .
C40 C41 C42 121.0(3) . .
C46 C41 C42 119.7(3) . .
C43 C42 C41 120.3(4) . .
C42 C43 C44 119.9(4) . .
C45 C44 C43 121.6(3) . .
C44 C45 C46 119.9(4) . .
C41 C46 C47 119.2(3) . .
C41 C46 C45 118.6(3) . .
C47 C46 C45 122.2(3) . .
C48 C47 C46 121.4(3) . .
C47 C48 N5 127.7(3) . .
C47 C48 C39 118.6(3) . .
N5 C48 C39 113.6(3) . .
N5 C49 C50 124.9(3) . .
C51 C50 C55 119.4(3) . .
C51 C50 C49 115.7(3) . .
C55 C50 C49 125.0(3) . .
C52 C51 C50 120.4(3) . .
C51 C52 C53 120.1(3) . .
C54 C53 C52 122.2(4) . .
O10 C54 C53 123.0(3) . .
O10 C54 C55 118.7(3) . .
C53 C54 C55 118.2(3) . .
O9 C55 C50 124.4(3) . .
O9 C55 C54 116.2(3) . .
C50 C55 C54 119.3(3) . .
O12 C56 O11 126.4(3) . .
O12 C56 C57 116.7(3) . .
O11 C56 C57 116.9(3) . .
N6 C58 C59 123.0(4) . .
C60 C59 C58 118.3(5) . .
C61 C60 C59 120.4(5) . .
C60 C61 C62 119.0(4) . .
N6 C62 C61 122.1(5) . .
C67 N7 C63 118.0(4) . .
C67 N7 Zn5 119.7(3) . .
C63 N7 Zn5 122.3(3) . .
N7 C63 C64 122.9(4) . .
C65 C64 C63 118.3(4) . .
C64 C65 C66 120.7(5) . .
C65 C66 C67 118.2(5) . .
N7 C67 C66 121.9(4) . .
C67' N7' C63' 117.2(6) . .
C67' N7' Zn5 108.1(13) . .
C63' N7' Zn5 117.1(12) . .
N7' C63' C64' 122.4(7) . .
C65' C64' C63' 118.0(7) . .
C64' C65' C66' 120.6(8) . .
C65' C66' C67' 117.8(7) . .
N7' C67' C66' 121.3(7) . .
C5S N1S C1S 116.0(3) . .
N1S C1S C2S 124.1(4) . .
C1S C2S C3S 119.3(4) . .
C2S C3S C4S 119.1(4) . .
C3S C4S C5S 117.9(4) . .
N1S C5S C4S 123.5(4) . .
C5T N1T C1T 117.2(5) . .
N1T C1T C2T 124.0(6) . .
C1T C2T C3T 118.2(6) . .
C2T C3T C4T 120.0(6) . .
C3T C4T C5T 117.9(6) . .
N1T C5T C4T 122.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.050(2) .
Zn1 O8 2.063(2) .
Zn1 O7 2.106(2) .
Zn1 O2 2.111(2) .
Zn1 N3 2.136(3) .
Zn1 O12 2.188(2) .
Zn2 O6 1.985(2) .
Zn2 O3 2.007(2) .
Zn2 O2 2.028(2) .
Zn2 N1 2.082(3) .
Zn2 N2 2.105(3) .
Zn3 O7 1.967(2) .
Zn3 O4 2.013(2) 2_665
Zn3 O3 2.046(2) .
Zn3 O5 2.048(2) .
Zn3 O4 2.093(2) .
Zn4 O11 1.975(2) .
Zn4 O9 1.988(2) .
Zn4 O8 2.037(2) .
Zn4 N4 2.095(3) .
Zn4 N5 2.129(3) .
Zn5 O10 1.959(2) .
Zn5 O1 1.972(2) .
Zn5 N6 2.064(3) .
Zn5 O9 2.130(2) .
Zn5 N7 2.220(4) .
Zn5 N7' 2.386(19) .
N1 C7 1.284(4) .
N1 C8 1.417(4) .
N2 C18 1.302(4) .
N2 C17 1.422(4) .
N3 C25 1.335(5) .
N3 C29 1.355(5) .
N4 C38 1.292(4) .
N4 C39 1.409(4) .
N5 C49 1.294(4) .
N5 C48 1.412(4) .
N6 C58 1.339(5) .
N6 C62 1.343(5) .
O1 C1 1.343(4) .
O2 C6 1.326(4) .
O3 C24 1.334(4) .
O4 C23 1.339(4) .
O4 Zn3 2.013(2) 2_665
O5 C30 1.248(4) .
O6 C30 1.273(4) .
O7 C32 1.353(4) .
O8 C37 1.333(4) .
O9 C55 1.344(4) .
O10 C54 1.338(4) .
O11 C56 1.271(4) .
O12 C56 1.232(4) .
C1 C2 1.379(5) .
C1 C6 1.438(5) .
C2 C3 1.388(5) .
C3 C4 1.368(5) .
C4 C5 1.411(5) .
C5 C6 1.400(5) .
C5 C7 1.446(5) .
C8 C9 1.365(5) .
C8 C17 1.419(5) .
C9 C10 1.425(5) .
C10 C15 1.413(5) .
C10 C11 1.424(6) .
C11 C12 1.361(6) .
C12 C13 1.400(6) .
C13 C14 1.357(6) .
C14 C15 1.421(5) .
C15 C16 1.417(5) .
C16 C17 1.380(5) .
C18 C19 1.433(5) .
C19 C24 1.412(5) .
C19 C20 1.423(5) .
C20 C21 1.362(5) .
C21 C22 1.412(5) .
C22 C23 1.372(5) .
C23 C24 1.418(5) .
C25 C26 1.390(5) .
C26 C27 1.365(6) .
C27 C28 1.380(6) .
C28 C29 1.379(6) .
C30 C31 1.520(5) .
C32 C33 1.370(5) .
C32 C37 1.424(5) .
C33 C34 1.388(5) .
C34 C35 1.370(5) .
C35 C36 1.405(5) .
C36 C37 1.408(5) .
C36 C38 1.429(4) .
C39 C40 1.366(5) .
C39 C48 1.425(5) .
C40 C41 1.403(5) .
C41 C46 1.407(5) .
C41 C42 1.424(5) .
C42 C43 1.351(5) .
C43 C44 1.411(5) .
C44 C45 1.353(5) .
C45 C46 1.425(5) .
C46 C47 1.407(5) .
C47 C48 1.378(5) .
C49 C50 1.427(5) .
C50 C51 1.419(5) .
C50 C55 1.422(5) .
C51 C52 1.364(5) .
C52 C53 1.393(5) .
C53 C54 1.390(5) .
C54 C55 1.424(5) .
C56 C57 1.522(5) .
C58 C59 1.389(6) .
C59 C60 1.357(7) .
C60 C61 1.344(7) .
C61 C62 1.397(7) .
N7 C67 1.330(5) .
N7 C63 1.360(5) .
C63 C64 1.389(6) .
C64 C65 1.336(6) .
C65 C66 1.393(6) .
C66 C67 1.400(6) .
N7' C67' 1.332(7) .
N7' C63' 1.362(6) .
C63' C64' 1.391(7) .
C64' C65' 1.336(7) .
C65' C66' 1.394(8) .
C66' C67' 1.401(8) .
N1S C5S 1.336(5) .
N1S C1S 1.340(5) .
C1S C2S 1.355(5) .
C2S C3S 1.356(5) .
C3S C4S 1.378(5) .
C4S C5S 1.386(5) .
N1T C5T 1.338(6) .
N1T C1T 1.345(6) .
C1T C2T 1.355(6) .
C2T C3T 1.359(6) .
C3T C4T 1.385(6) .
C4T C5T 1.385(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O6 Zn2 N1 C7 82.1(3) . .
O3 Zn2 N1 C7 -134.4(3) . .
O2 Zn2 N1 C7 -27.1(3) . .
N2 Zn2 N1 C7 -167.2(3) . .
O6 Zn2 N1 C8 -92.7(2) . .
O3 Zn2 N1 C8 50.7(4) . .
O2 Zn2 N1 C8 158.0(2) . .
N2 Zn2 N1 C8 17.9(2) . .
O6 Zn2 N2 C18 -110.4(3) . .
O3 Zn2 N2 C18 -16.0(3) . .
O2 Zn2 N2 C18 80.9(3) . .
N1 Zn2 N2 C18 154.5(3) . .
O6 Zn2 N2 C17 77.1(2) . .
O3 Zn2 N2 C17 171.5(2) . .
O2 Zn2 N2 C17 -91.6(2) . .
N1 Zn2 N2 C17 -18.0(2) . .
O1 Zn1 N3 C25 177.0(3) . .
O8 Zn1 N3 C25 44.9(3) . .
O7 Zn1 N3 C25 -34.9(3) . .
O2 Zn1 N3 C25 -135.8(3) . .
O12 Zn1 N3 C25 134.4(3) . .
O1 Zn1 N3 C29 -0.8(5) . .
O8 Zn1 N3 C29 -132.9(2) . .
O7 Zn1 N3 C29 147.3(2) . .
O2 Zn1 N3 C29 46.4(2) . .
O12 Zn1 N3 C29 -43.4(2) . .
O11 Zn4 N4 C38 -131.0(3) . .
O9 Zn4 N4 C38 67.0(3) . .
O8 Zn4 N4 C38 -28.6(3) . .
N5 Zn4 N4 C38 139.3(3) . .
O11 Zn4 N4 C39 63.0(2) . .
O9 Zn4 N4 C39 -99.1(2) . .
O8 Zn4 N4 C39 165.3(2) . .
N5 Zn4 N4 C39 -26.7(2) . .
O11 Zn4 N5 C49 88.0(3) . .
O9 Zn4 N5 C49 -20.6(3) . .
O8 Zn4 N5 C49 -126.0(3) . .
N4 Zn4 N5 C49 -157.7(3) . .
O11 Zn4 N5 C48 -88.0(2) . .
O9 Zn4 N5 C48 163.5(2) . .
O8 Zn4 N5 C48 58.1(4) . .
N4 Zn4 N5 C48 26.3(2) . .
O10 Zn5 N6 C58 -59.1(3) . .
O1 Zn5 N6 C58 121.3(3) . .
O9 Zn5 N6 C58 20.6(3) . .
N7 Zn5 N6 C58 -151.4(3) . .
N7' Zn5 N6 C58 -153.3(3) . .
O10 Zn5 N6 C62 127.4(3) . .
O1 Zn5 N6 C62 -52.2(3) . .
O9 Zn5 N6 C62 -152.9(3) . .
N7 Zn5 N6 C62 35.1(3) . .
N7' Zn5 N6 C62 33.2(4) . .
O10 Zn5 O1 C1 -25.2(3) . .
N6 Zn5 O1 C1 154.4(2) . .
O9 Zn5 O1 C1 -111.5(2) . .
N7 Zn5 O1 C1 63.8(3) . .
N7' Zn5 O1 C1 60.8(5) . .
O10 Zn5 O1 Zn1 142.38(13) . .
N6 Zn5 O1 Zn1 -38.02(18) . .
O9 Zn5 O1 Zn1 56.11(16) . .
N7 Zn5 O1 Zn1 -128.64(17) . .
N7' Zn5 O1 Zn1 -131.6(5) . .
O8 Zn1 O1 C1 155.7(2) . .
O7 Zn1 O1 C1 -124.9(2) . .
O2 Zn1 O1 C1 -25.4(2) . .
N3 Zn1 O1 C1 23.0(4) . .
O12 Zn1 O1 C1 65.4(2) . .
O8 Zn1 O1 Zn5 -12.95(15) . .
O7 Zn1 O1 Zn5 66.45(15) . .
O2 Zn1 O1 Zn5 165.90(16) . .
N3 Zn1 O1 Zn5 -145.7(3) . .
O12 Zn1 O1 Zn5 -103.28(15) . .
O6 Zn2 O2 C6 -62.6(2) . .
O3 Zn2 O2 C6 -160.4(2) . .
N1 Zn2 O2 C6 36.6(2) . .
N2 Zn2 O2 C6 106.4(3) . .
O6 Zn2 O2 Zn1 111.13(15) . .
O3 Zn2 O2 Zn1 13.28(16) . .
N1 Zn2 O2 Zn1 -149.70(16) . .
N2 Zn2 O2 Zn1 -79.9(2) . .
O1 Zn1 O2 C6 25.5(2) . .
O8 Zn1 O2 C6 33.3(7) . .
O7 Zn1 O2 C6 122.2(2) . .
N3 Zn1 O2 C6 -142.1(2) . .
O12 Zn1 O2 C6 -59.1(2) . .
O1 Zn1 O2 Zn2 -148.86(16) . .
O8 Zn1 O2 Zn2 -141.0(5) . .
O7 Zn1 O2 Zn2 -52.12(16) . .
N3 Zn1 O2 Zn2 43.54(16) . .
O12 Zn1 O2 Zn2 126.61(15) . .
O6 Zn2 O3 C24 127.4(3) . .
O2 Zn2 O3 C24 -122.5(3) . .
N1 Zn2 O3 C24 -16.4(5) . .
N2 Zn2 O3 C24 15.6(3) . .
O6 Zn2 O3 Zn3 -57.43(12) . .
O2 Zn2 O3 Zn3 52.72(12) . .
N1 Zn2 O3 Zn3 158.8(3) . .
N2 Zn2 O3 Zn3 -169.25(12) . .
O7 Zn3 O3 C24 99.9(2) . .
O4 Zn3 O3 C24 -59.0(2) 2_665 .
O5 Zn3 O3 C24 -154.9(2) . .
O4 Zn3 O3 C24 1.2(2) . .
O7 Zn3 O3 Zn2 -76.03(13) . .
O4 Zn3 O3 Zn2 125.08(12) 2_665 .
O5 Zn3 O3 Zn2 29.16(12) . .
O4 Zn3 O3 Zn2 -174.72(12) . .
O7 Zn3 O4 C23 -106.0(2) . .
O4 Zn3 O4 C23 140.2(3) 2_665 .
O3 Zn3 O4 C23 -0.2(2) . .
O5 Zn3 O4 C23 67.3(3) . .
O7 Zn3 O4 Zn3 113.76(10) . 2_665
O4 Zn3 O4 Zn3 0.0 2_665 2_665
O3 Zn3 O4 Zn3 -140.38(11) . 2_665
O5 Zn3 O4 Zn3 -72.9(2) . 2_665
O7 Zn3 O5 C30 139.3(3) . .
O4 Zn3 O5 C30 -103.5(3) 2_665 .
O3 Zn3 O5 C30 30.7(3) . .
O4 Zn3 O5 C30 -33.9(4) . .
O3 Zn2 O6 C30 49.3(3) . .
O2 Zn2 O6 C30 -49.7(3) . .
N1 Zn2 O6 C30 -141.2(3) . .
N2 Zn2 O6 C30 138.2(3) . .
O4 Zn3 O7 C32 46.0(3) 2_665 .
O3 Zn3 O7 C32 -117.4(2) . .
O5 Zn3 O7 C32 146.5(2) . .
O4 Zn3 O7 C32 -36.5(2) . .
O4 Zn3 O7 Zn1 -172.39(11) 2_665 .
O3 Zn3 O7 Zn1 24.27(15) . .
O5 Zn3 O7 Zn1 -71.81(13) . .
O4 Zn3 O7 Zn1 105.18(12) . .
O1 Zn1 O7 C32 -108.2(2) . .
O8 Zn1 O7 C32 -17.2(2) . .
O2 Zn1 O7 C32 171.4(2) . .
N3 Zn1 O7 C32 80.6(2) . .
O12 Zn1 O7 C32 -1.7(6) . .
O1 Zn1 O7 Zn3 105.97(13) . .
O8 Zn1 O7 Zn3 -163.03(14) . .
O2 Zn1 O7 Zn3 25.60(14) . .
N3 Zn1 O7 Zn3 -65.19(14) . .
O12 Zn1 O7 Zn3 -147.5(5) . .
O11 Zn4 O8 C37 144.1(3) . .
O9 Zn4 O8 C37 -104.6(3) . .
N4 Zn4 O8 C37 29.7(3) . .
N5 Zn4 O8 C37 -1.1(4) . .
O11 Zn4 O8 Zn1 -37.08(15) . .
O9 Zn4 O8 Zn1 74.28(13) . .
N4 Zn4 O8 Zn1 -151.48(14) . .
N5 Zn4 O8 Zn1 177.7(2) . .
O1 Zn1 O8 C37 116.6(2) . .
O7 Zn1 O8 C37 18.4(2) . .
O2 Zn1 O8 C37 108.9(6) . .
N3 Zn1 O8 C37 -75.7(2) . .
O12 Zn1 O8 C37 -158.8(2) . .
O1 Zn1 O8 Zn4 -62.43(13) . .
O7 Zn1 O8 Zn4 -160.66(14) . .
O2 Zn1 O8 Zn4 -70.1(6) . .
N3 Zn1 O8 Zn4 105.25(13) . .
O12 Zn1 O8 Zn4 22.17(14) . .
O11 Zn4 O9 C55 -70.2(3) . .
O8 Zn4 O9 C55 -177.2(3) . .
N4 Zn4 O9 C55 92.7(3) . .
N5 Zn4 O9 C55 25.4(3) . .
O11 Zn4 O9 Zn5 95.85(13) . .
O8 Zn4 O9 Zn5 -11.21(14) . .
N4 Zn4 O9 Zn5 -101.29(16) . .
N5 Zn4 O9 Zn5 -168.58(14) . .
O10 Zn5 O9 C55 3.5(2) . .
O1 Zn5 O9 C55 129.2(2) . .
N6 Zn5 O9 C55 -117.1(2) . .
N7 Zn5 O9 C55 -15.3(10) . .
N7' Zn5 O9 C55 16(3) . .
O10 Zn5 O9 Zn4 -164.65(15) . .
O1 Zn5 O9 Zn4 -38.92(15) . .
N6 Zn5 O9 Zn4 74.77(15) . .
N7 Zn5 O9 Zn4 176.6(8) . .
N7' Zn5 O9 Zn4 -152(3) . .
O1 Zn5 O10 C54 -96.9(2) . .
N6 Zn5 O10 C54 83.5(2) . .
O9 Zn5 O10 C54 -1.1(2) . .
N7 Zn5 O10 C54 176.3(2) . .
N7' Zn5 O10 C54 -179.3(5) . .
O9 Zn4 O11 C56 -68.5(3) . .
O8 Zn4 O11 C56 34.6(3) . .
N4 Zn4 O11 C56 124.9(3) . .
N5 Zn4 O11 C56 -158.5(3) . .
O1 Zn1 O12 C56 96.6(4) . .
O8 Zn1 O12 C56 4.1(4) . .
O7 Zn1 O12 C56 -11.1(8) . .
O2 Zn1 O12 C56 175.6(4) . .
N3 Zn1 O12 C56 -94.6(4) . .
Zn5 O1 C1 C2 12.5(5) . .
Zn1 O1 C1 C2 -157.2(3) . .
Zn5 O1 C1 C6 -168.1(2) . .
Zn1 O1 C1 C6 22.1(4) . .
O1 C1 C2 C3 177.4(4) . .
C6 C1 C2 C3 -2.0(6) . .
C1 C2 C3 C4 -0.4(7) . .
C2 C3 C4 C5 2.4(7) . .
C3 C4 C5 C6 -2.0(6) . .
C3 C4 C5 C7 -178.1(4) . .
Zn2 O2 C6 C5 -29.5(4) . .
Zn1 O2 C6 C5 155.5(3) . .
Zn2 O2 C6 C1 153.4(2) . .
Zn1 O2 C6 C1 -21.5(3) . .
C4 C5 C6 O2 -177.4(3) . .
C7 C5 C6 O2 -1.6(6) . .
C4 C5 C6 C1 -0.4(5) . .
C7 C5 C6 C1 175.3(3) . .
O1 C1 C6 O2 0.1(5) . .
C2 C1 C6 O2 179.5(3) . .
O1 C1 C6 C5 -177.1(3) . .
C2 C1 C6 C5 2.3(5) . .
C8 N1 C7 C5 -177.1(3) . .
Zn2 N1 C7 C5 8.3(5) . .
C6 C5 C7 N1 13.4(6) . .
C4 C5 C7 N1 -170.6(4) . .
C7 N1 C8 C9 -10.1(5) . .
Zn2 N1 C8 C9 165.0(3) . .
C7 N1 C8 C17 169.9(3) . .
Zn2 N1 C8 C17 -15.0(4) . .
N1 C8 C9 C10 -179.5(3) . .
C17 C8 C9 C10 0.5(6) . .
C8 C9 C10 C15 0.8(6) . .
C8 C9 C10 C11 -178.4(4) . .
C15 C10 C11 C12 -0.3(6) . .
C9 C10 C11 C12 178.9(4) . .
C10 C11 C12 C13 1.3(7) . .
C11 C12 C13 C14 -0.9(7) . .
C12 C13 C14 C15 -0.5(6) . .
C11 C10 C15 C16 178.5(4) . .
C9 C10 C15 C16 -0.8(5) . .
C11 C10 C15 C14 -1.0(5) . .
C9 C10 C15 C14 179.7(3) . .
C13 C14 C15 C10 1.4(6) . .
C13 C14 C15 C16 -178.0(4) . .
C10 C15 C16 C17 -0.5(5) . .
C14 C15 C16 C17 178.9(3) . .
C15 C16 C17 C8 1.8(5) . .
C15 C16 C17 N2 -179.4(3) . .
C9 C8 C17 C16 -1.8(5) . .
N1 C8 C17 C16 178.2(3) . .
C9 C8 C17 N2 179.3(3) . .
N1 C8 C17 N2 -0.7(4) . .
C18 N2 C17 C16 23.9(5) . .
Zn2 N2 C17 C16 -163.1(3) . .
C18 N2 C17 C8 -157.3(3) . .
Zn2 N2 C17 C8 15.7(4) . .
C17 N2 C18 C19 -177.9(3) . .
Zn2 N2 C18 C19 10.1(5) . .
N2 C18 C19 C24 3.7(5) . .
N2 C18 C19 C20 -178.1(3) . .
C24 C19 C20 C21 2.1(5) . .
C18 C19 C20 C21 -176.2(3) . .
C19 C20 C21 C22 2.2(6) . .
C20 C21 C22 C23 -3.7(6) . .
Zn3 O4 C23 C22 -52.5(4) 2_665 .
Zn3 O4 C23 C22 179.3(3) . .
Zn3 O4 C23 C24 127.4(3) 2_665 .
Zn3 O4 C23 C24 -0.8(3) . .
C21 C22 C23 O4 -179.4(3) . .
C21 C22 C23 C24 0.7(5) . .
Zn2 O3 C24 C19 -8.8(5) . .
Zn3 O3 C24 C19 176.1(2) . .
Zn2 O3 C24 C23 173.1(2) . .
Zn3 O3 C24 C23 -2.0(4) . .
C20 C19 C24 O3 177.0(3) . .
C18 C19 C24 O3 -4.9(5) . .
C20 C19 C24 C23 -5.0(5) . .
C18 C19 C24 C23 173.2(3) . .
O4 C23 C24 O3 1.9(4) . .
C22 C23 C24 O3 -178.2(3) . .
O4 C23 C24 C19 -176.3(3) . .
C22 C23 C24 C19 3.6(5) . .
C29 N3 C25 C26 0.6(5) . .
Zn1 N3 C25 C26 -177.1(3) . .
N3 C25 C26 C27 -0.5(6) . .
C25 C26 C27 C28 0.0(6) . .
C26 C27 C28 C29 0.3(6) . .
C25 N3 C29 C28 -0.3(5) . .
Zn1 N3 C29 C28 177.6(3) . .
C27 C28 C29 N3 -0.2(6) . .
Zn3 O5 C30 O6 -52.3(5) . .
Zn3 O5 C30 C31 127.2(3) . .
Zn2 O6 C30 O5 0.3(5) . .
Zn2 O6 C30 C31 -179.2(2) . .
Zn3 O7 C32 C33 -21.5(5) . .
Zn1 O7 C32 C33 -165.9(3) . .
Zn3 O7 C32 C37 158.4(2) . .
Zn1 O7 C32 C37 14.0(4) . .
O7 C32 C33 C34 178.1(3) . .
C37 C32 C33 C34 -1.7(5) . .
C32 C33 C34 C35 -0.7(6) . .
C33 C34 C35 C36 0.8(6) . .
C34 C35 C36 C37 1.4(5) . .
C34 C35 C36 C38 -176.6(3) . .
Zn4 O8 C37 C36 -20.4(5) . .
Zn1 O8 C37 C36 160.7(3) . .
Zn4 O8 C37 C32 162.1(2) . .
Zn1 O8 C37 C32 -16.8(4) . .
C35 C36 C37 O8 178.8(3) . .
C38 C36 C37 O8 -3.3(5) . .
C35 C36 C37 C32 -3.7(5) . .
C38 C36 C37 C32 174.2(3) . .
O7 C32 C37 O8 1.6(5) . .
C33 C32 C37 O8 -178.6(3) . .
O7 C32 C37 C36 -176.0(3) . .
C33 C32 C37 C36 3.8(5) . .
C39 N4 C38 C36 -175.9(3) . .
Zn4 N4 C38 C36 18.8(5) . .
C35 C36 C38 N4 -178.5(3) . .
C37 C36 C38 N4 3.5(6) . .
C38 N4 C39 C40 39.9(5) . .
Zn4 N4 C39 C40 -153.1(3) . .
C38 N4 C39 C48 -143.4(3) . .
Zn4 N4 C39 C48 23.7(4) . .
N4 C39 C40 C41 179.1(3) . .
C48 C39 C40 C41 2.6(5) . .
C39 C40 C41 C46 -0.3(5) . .
C39 C40 C41 C42 -179.3(3) . .
C40 C41 C42 C43 179.2(4) . .
C46 C41 C42 C43 0.2(5) . .
C41 C42 C43 C44 0.5(6) . .
C42 C43 C44 C45 -0.6(6) . .
C43 C44 C45 C46 -0.1(6) . .
C40 C41 C46 C47 -1.9(5) . .
C42 C41 C46 C47 177.2(3) . .
C40 C41 C46 C45 -179.9(3) . .
C42 C41 C46 C45 -0.8(5) . .
C44 C45 C46 C41 0.7(5) . .
C44 C45 C46 C47 -177.2(4) . .
C41 C46 C47 C48 1.7(5) . .
C45 C46 C47 C48 179.7(3) . .
C46 C47 C48 N5 -178.0(3) . .
C46 C47 C48 C39 0.5(5) . .
C49 N5 C48 C47 -19.5(5) . .
Zn4 N5 C48 C47 156.6(3) . .
C49 N5 C48 C39 162.0(3) . .
Zn4 N5 C48 C39 -22.0(3) . .
C40 C39 C48 C47 -2.7(5) . .
N4 C39 C48 C47 -179.5(3) . .
C40 C39 C48 N5 176.1(3) . .
N4 C39 C48 N5 -0.8(4) . .
C48 N5 C49 C50 -176.7(3) . .
Zn4 N5 C49 C50 7.7(5) . .
N5 C49 C50 C51 -171.1(3) . .
N5 C49 C50 C55 10.1(6) . .
C55 C50 C51 C52 -1.2(5) . .
C49 C50 C51 C52 179.9(3) . .
C50 C51 C52 C53 4.2(5) . .
C51 C52 C53 C54 -1.3(6) . .
Zn5 O10 C54 C53 176.4(3) . .
Zn5 O10 C54 C55 -1.4(4) . .
C52 C53 C54 O10 177.7(3) . .
C52 C53 C54 C55 -4.4(5) . .
Zn4 O9 C55 C50 -18.1(5) . .
Zn5 O9 C55 C50 174.3(3) . .
Zn4 O9 C55 C54 162.4(2) . .
Zn5 O9 C55 C54 -5.2(3) . .
C51 C50 C55 O9 175.9(3) . .
C49 C50 C55 O9 -5.3(6) . .
C51 C50 C55 C54 -4.6(5) . .
C49 C50 C55 C54 174.2(3) . .
O10 C54 C55 O9 4.7(5) . .
C53 C54 C55 O9 -173.2(3) . .
O10 C54 C55 C50 -174.8(3) . .
C53 C54 C55 C50 7.3(5) . .
Zn1 O12 C56 O11 -10.0(7) . .
Zn1 O12 C56 C57 171.0(3) . .
Zn4 O11 C56 O12 -14.1(5) . .
Zn4 O11 C56 C57 164.8(3) . .
C62 N6 C58 C59 -0.3(6) . .
Zn5 N6 C58 C59 -174.1(3) . .
N6 C58 C59 C60 1.0(7) . .
C58 C59 C60 C61 -1.6(8) . .
C59 C60 C61 C62 1.4(8) . .
C58 N6 C62 C61 0.1(6) . .
Zn5 N6 C62 C61 173.8(3) . .
C60 C61 C62 N6 -0.7(7) . .
O10 Zn5 N7 C67 -23.8(4) . .
O1 Zn5 N7 C67 -150.3(4) . .
N6 Zn5 N7 C67 96.4(4) . .
O9 Zn5 N7 C67 -5.3(12) . .
N7' Zn5 N7 C67 -108(3) . .
O10 Zn5 N7 C63 155.7(4) . .
O1 Zn5 N7 C63 29.2(4) . .
N6 Zn5 N7 C63 -84.1(4) . .
O9 Zn5 N7 C63 174.2(7) . .
N7' Zn5 N7 C63 71(3) . .
C67 N7 C63 C64 -2.1(8) . .
Zn5 N7 C63 C64 178.4(4) . .
N7 C63 C64 C65 0.8(8) . .
C63 C64 C65 C66 1.3(9) . .
C64 C65 C66 C67 -2.1(9) . .
C63 N7 C67 C66 1.3(8) . .
Zn5 N7 C67 C66 -179.2(4) . .
C65 C66 C67 N7 0.7(8) . .
O10 Zn5 N7' C67' 4.5(14) . .
O1 Zn5 N7' C67' -122.2(14) . .
N6 Zn5 N7' C67' 124.9(14) . .
O9 Zn5 N7' C67' -8(4) . .
N7 Zn5 N7' C67' 100(3) . .
O10 Zn5 N7' C63' 139.6(14) . .
O1 Zn5 N7' C63' 12.9(14) . .
N6 Zn5 N7' C63' -100.0(14) . .
O9 Zn5 N7' C63' 127(2) . .
N7 Zn5 N7' C63' -125(4) . .
C67' N7' C63' C64' -15(4) . .
Zn5 N7' C63' C64' -146.4(19) . .
N7' C63' C64' C65' 2(4) . .
C63' C64' C65' C66' 11(4) . .
C64' C65' C66' C67' -9(4) . .
C63' N7' C67' C66' 17(4) . .
Zn5 N7' C67' C66' 152(2) . .
C65' C66' C67' N7' -5(4) . .
C5S N1S C1S C2S 0.0(6) . .
N1S C1S C2S C3S -0.2(7) . .
C1S C2S C3S C4S 0.0(6) . .
C2S C3S C4S C5S 0.2(6) . .
C1S N1S C5S C4S 0.3(6) . .
C3S C4S C5S N1S -0.4(6) . .
C5T N1T C1T C2T 5.0(16) . .
N1T C1T C2T C3T -5.5(17) . .
C1T C2T C3T C4T -0.3(15) . .
C2T C3T C4T C5T 6.1(16) . .
C1T N1T C5T C4T 1.3(16) . .
C3T C4T C5T N1T -6.7(18) . .
